MMsINC Database Search


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MMsINC code: MMs00432825

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O(C)c1ccccc1\C=N\N(C)c1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H22N4O/c1-29(26-18-21-15-9-10-16-24(21)30-2)25-27-22(19-11-5-3-6-12-19)17-23(28-25)20-13-7-4-8-14-20/h3-18H,1-2H3/b26-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.814 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -7.42783	SlogP: 5.2895	Reactive groups: 0

Topological Properties
Globularity: 0.0035398	Sterimol/B1: 2.18848	Sterimol/B2: 2.36226	Sterimol/B3: 2.51326
Sterimol/B4: 11.2405	Sterimol/L: 18.6304

Surface and Volume Properties
Accessible surface: 669.773	Positive charged surface: 396.715	Negative charged surface: 262.156	Volume: 395.75
Hydrophobic surface: 614.966	Hydrophilic surface: 54.807

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.